General Information of the Compound
| Compound ID |
CP0084269
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| Compound Name |
(5Z)-4-[(3-chloro-4-fluorophenyl)amino]-5-{[3-methyl-5-(morpholin-4-ylcarbonyl)-1H-pyrrol-2-yl]methylidene}-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
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| Structure |
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| Formula |
C23H20ClFN6O3
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| Molecular Weight |
482.903
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| Canonical SMILES |
Cc1cc([nH]c1\C=C1/C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c12)C(=O)N1CCOCC1
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| InChI |
InChI=1S/C23H20ClFN6O3/c1-12-8-18(23(33)31-4-6-34-7-5-31)29-17(12)10-14-19-20(26-11-27-21(19)30-22(14)32)28-13-2-3-16(25)15(24)9-13/h2-3,8-11,29H,4-7H2,1H3,(H2,26,27,28,30,32)/b14-10-
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| InChIKey |
JQPOKKSPLVGJGJ-UVTDQMKNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2